GENERAL INFO

Title: 000245441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.211808955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9977 0.6996 -0.9852 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8197 -89.2906 -77.0849 0.7041 1.7412 -1.3209

JOB |

Energies

Energy Value Units
SCF Done: -651.211785180 Eh
Zero-point correction 0.203888 Eh
Thermal correction to Energy 0.217673 Eh
Thermal correction to Enthalpy 0.218617 Eh
Thermal correction to Gibbs Free Energy 0.160840 Eh
Sum of electronic and zero-point Energies -651.007897 Eh
Sum of electronic and thermal Energies -650.994113 Eh
Sum of electronic and thermal Enthalpies -650.993168 Eh
Sum of electronic and thermal Free Energies -651.050945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9348 -1.0465 -0.8591 3.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3735 -77.6577 -88.7027 1.1136 -1.3958 2.5495

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